element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 15:24:41 -76.926560 0.2570 BFGS: 1 15:24:41 -76.929309 0.2132 BFGS: 2 15:24:41 -76.933602 0.1631 BFGS: 3 15:24:41 -76.936744 0.1769 BFGS: 4 15:24:41 -76.941470 0.1799 BFGS: 5 15:24:41 -76.942892 0.0898 BFGS: 6 15:24:41 -76.943206 0.0278 BFGS: 7 15:24:41 -76.943301 0.0243 BFGS: 8 15:24:41 -76.943379 0.0185 BFGS: 9 15:24:41 -76.943404 0.0105 BFGS: 10 15:24:41 -76.943409 0.0074 BFGS: 11 15:24:41 -76.943411 0.0061 BFGS: 12 15:24:41 -76.943417 0.0071 BFGS: 13 15:24:41 -76.943427 0.0119 BFGS: 14 15:24:41 -76.943442 0.0131 BFGS: 15 15:24:41 -76.943452 0.0077 BFGS: 16 15:24:41 -76.943455 0.0019 BFGS: 17 15:24:41 -76.943455 0.0001 BFGS: 18 15:24:41 -76.943455 0.0000 BFGS: 19 15:24:41 -76.943455 0.0000 BFGS: 20 15:24:41 -76.943455 0.0000 BFGS: 21 15:24:41 -76.943455 0.0000 BFGS: 22 15:24:41 -76.943455 0.0000 BFGS: 23 15:24:41 -76.943455 0.0000 BFGS: 24 15:24:41 -76.943455 0.0000 BFGS: 25 15:24:41 -76.943455 0.0000 BFGS: 26 15:24:41 -76.943455 0.0000 BFGS: 27 15:24:41 -76.943455 0.0000 BFGS: 28 15:24:41 -76.943455 0.0000 Minimization converged after 28 steps. Maximum force component: 5.188202978345658e-09 eV/Angstrom Maximum stress component: 2.1539014112566253e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.32126302e-35 1.25110000e-01] [1.76501242e-35 0.00000000e+00 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [0.00000000e+00 1.39922098e-36 1.10000269e-04] [1.23032061e-36 0.00000000e+00 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.083000337732225, -7.715807837415851e-19, 1.2546085181242096e-36], [-1.5415001688661125, 2.6699566123521095, 2.435540521561958e-36], [6.783319385317592e-36, 1.713028599700324e-35, 15.10355540767495]]) forces = [[ 3.04007305e-31 -3.51037398e-31 6.80147716e-10] [-3.04007305e-31 1.75518699e-31 6.80147716e-10] [ 1.26478686e-45 3.19403517e-45 2.81614021e-09] [-2.53339421e-32 4.38796748e-32 2.81614021e-09] [ 2.02671536e-31 -3.51037398e-31 3.98996103e-09] [ 4.05343073e-31 4.52526836e-45 3.98996103e-09] [-1.01335768e-30 3.51037398e-31 -8.21258395e-10] [ 7.09350378e-31 -8.77593496e-31 -8.21258395e-10] [-1.01335768e-31 1.75518699e-31 -1.47678048e-09] [ 1.52003652e-31 -8.77593496e-32 -1.47678048e-09] [ 1.33003196e-31 -2.30368293e-31 -5.18820298e-09] [-4.05343073e-31 -5.88430116e-45 -5.18820298e-09]] stress = [ 5.65506484e-11 5.65506484e-11 -2.15390141e-10 1.14112660e-32 2.82355608e-33 3.90197688e-27] energy per atom = -6.411954566869775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0